N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 859323
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cnc(nc1)NC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnc(nc1)NC)C
• InChI: InChI=1S/C19H23N5O/c1-5-16-12(3)15-7-11(2)6-13(17(15)24-16)8-21-18(25)14-9-22-19(20-4)23-10-14/h6-7,9-10,24H,5,8H2,1-4H3,(H,21,25)(H,20,22,23)
• InChIKey: YKCCMXJPRRHGEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.674183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8476813
• LogD (pH = 7.4): 2.8477762
• Log P: 2.8477776
• 摩尔折射率: 102.2924 cm^3
• 极化性: 38.122955 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.04
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5